ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate

C9H11BrF2N2O2 — CID 3460028

IUPACethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c(Br)c1C
InChIInChI=1S/C9H11BrF2N2O2/c1-3-16-6(15)4-14-5(2)7(10)8(13-14)9(11)12/h9H,3-4H2,1-2H3
InChIKeyBZFUGGJYLFKQBW-UHFFFAOYSA-N
MW297.10 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate

ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate (PubChem CID 3460028) has the molecular formula C9H11BrF2N2O2 and a molecular weight of 297.10 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
PubChem CID3460028
Molecular FormulaC9H11BrF2N2O2
Molecular Weight297.10 g/mol
Exact Mass296.00
IUPAC Nameethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c(Br)c1C
InChIInChI=1S/C9H11BrF2N2O2/c1-3-16-6(15)4-14-5(2)7(10)8(13-14)9(11)12/h9H,3-4H2,1-2H3
InChIKeyBZFUGGJYLFKQBW-UHFFFAOYSA-N
XLogP2.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate (CID 3460028) is ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c(Br)c1C.
What is the InChIKey of ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The InChIKey is BZFUGGJYLFKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O2/c1-3-16-6(15)4-14-5(2)7(10)8(13-14)9(11)12/h9H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate has a molecular weight of 297.10 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 3460028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).